AG 045572 - CAS 263847-55-8
Category: Inhibitor
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Molecular Formula:
C30H37NO5
Molecular Weight:
491.62
COA:
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Targets:
GNRH Receptor
Description:
AG 045572, a nonpeptidic GnRH antagonist, could probably be used in the treatment for sex hormone-dependent diseases and infertility.
Purity:
≥97% by HPLC
Appearance:
White Solid
Synonyms:
5-[5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl-methyl]-N-(2,4,6-trimethoxyphenyl)-2-furancarboxamide
MSDS:
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InChIKey:
IPEMCIBPDYCJLO-UHFFFAOYSA-N
InChI:
InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
Canonical SMILES:
CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)CC3=CC=C(O3)C(=O)NC4=C(C=C(C=C4OC)OC)OC
1.Allosteric and orthosteric binding modes of two nonpeptide human gonadotropin-releasing hormone receptor antagonists.
Sullivan SK;Brown MS;Gao Y;Loweth CJ;Lio FM;Crowe PD;Struthers RS;Betz SF Biochemistry. 2006 Dec 26;45(51):15327-37. Epub 2006 Dec 1.
Nonpeptide antagonists of the human gonadotropin-releasing hormone receptor (GnRH-R) have been the subject of considerable interest because of their potential as a new class of oral therapeutics for the treatment of sex hormone-dependent diseases and infertility. While many classes of competitive GnRH-R antagonists have been described, we present here the first characterization of an allosteric nonpeptide GnRH-R antagonist. Previously, 5-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxylic acid (2,4,6-trimethoxyphenyl)amide (here called Furan-1) had been demonstrated to be a potent GnRH-R antagonist both in vitro and in vivo. Using mutagenesis, the binding sites for Furan-1 and another potent nonpeptide antagonist (NBI-42902) have been mapped and are shown to be adjacent but nonoverlapping. Furan-1 is shown to affect the binding kinetics of radiolabeled peptide agonists as well as radiolabeled NBI-42902, and the kinetic data fit the allosteric ternary complex model. Furan-1 is considerably negatively cooperative with the nonpeptide antagonist and extremely negatively cooperative with the peptide agonist [125I-His5,d-Tyr6]GnRH so that it is nearly indistinguishable from an orthosteric competitive compound.
2.Aqua-[N'-(3-eth-oxy-2-oxidobenzyl-κO)furan-1-carbohydrazidato-κN',O]dioxido-molybdenum(VI)-4,4'-bipyridine (2/1).
Ngan NK;Wong RC;Lo KM;Ng SW Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):m748. doi: 10.1107/S1600536811017260. Epub 2011 May 14.
The Mo(VI) atom in the title co-crystal, [Mo(C(14)H(12)N(2)O(4))O(2)(H(2)O)]·0.5C(10)H(8)N(2), is O,N,O'-chelated by the deprotonated Schiff base and coordinated by the oxide and water O atoms in an octa-hedral geometry. The five-membered chelate ring is planar (r.m.s. deviation = 0.019 Å), but the six-membered chelate ring is puckered (r.m.s. deviation = 0.108 Å). Two mononuclear mol-ecules are linked across a center of inversion by an O-H(water)⋯O hydrogen bond; adjacent dinuclear units are linked by an water-4,4'-bipyridine O-H⋯N hydrogen bond, generating a linear chain structure. The 4,4'-bipyridine mol-ecule is disordered over two positions in a 1:1 ratio.
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CAS 263847-55-8 AG 045572

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